ethyl 2-[[[1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidin-3-yl]carbonylamino]methyl]but-3-ynoate

Systemtic Name: ethyl 2-[[[1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidin-3-yl]carbonylamino]methyl]but-3-ynoate Openeye Name: ethyl 2-[[[1-[(E)-3-(4-piperidyl)prop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoate CAS Name: 2-[[[oxo-[1-[(E)-1-oxo-3-(4-piperidinyl)prop-2-enyl]-3-piperidinyl]methyl]amino]methyl]-3-butynoic acid ethyl ester IUPAC Name: ethyl 2-[[[1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoate Traditional Name: 2-[[[1-[(E)-3-(4-piperidyl)acryloyl]nipecotoyl]amino]methyl]but-3-ynoic acid ethyl ester Formula: C21H31N3O4 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CNC(=O)C1CCCN(C1)C(=O)C=CC2CCNCC2)C#C

Isomeric SMILES

CCOC(=O)C(CNC(=O)C1CCCN(C1)C(=O)/C=C/C2CCNCC2)C#C

InChI

InChI=1S/C21H31N3O4/c1-3-17(21(27)28-4-2)14-23-20(26)18-6-5-13-24(15-18)19(25)8-7-16-9-11-22-12-10-16/h1,7-8,16-18,22H,4-6,9-15H2,2H3,(H,23,26)/b8-7+